2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide

C21H22ClN3O4 — CID 11408358

IUPAC2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide
SMILESO=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(O)cc1
InChIInChI=1S/C21H22ClN3O4/c22-15-1-6-19-14(11-15)13-29-21(28)25(19)17-7-9-24(10-8-17)12-20(27)23-16-2-4-18(26)5-3-16/h1-6,11,17,26H,7-10,12-13H2,(H,23,27)
InChIKeyOPOPECKVZCAVTO-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.61
Rot. Bonds4

About 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 11408358) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide
PubChem CID11408358
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide
SMILESO=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(O)cc1
InChIInChI=1S/C21H22ClN3O4/c22-15-1-6-19-14(11-15)13-29-21(28)25(19)17-7-9-24(10-8-17)12-20(27)23-16-2-4-18(26)5-3-16/h1-6,11,17,26H,7-10,12-13H2,(H,23,27)
InChIKeyOPOPECKVZCAVTO-UHFFFAOYSA-N
XLogP3.61
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-phenylacetamide
CID 10252461
N-(4-acetylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 11754799
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide
CID 10256047
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 10459583
2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-phenylacetamide
CID 10317576
N-(9,10-dioxoanthracen-2-yl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide
CID 10482173
N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10459355
N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10006877
N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide
CID 90863019
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 22063092
6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998590
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
CID 142998166

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide (CID 11408358) is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide is O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(O)cc1.
What is the InChIKey of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is OPOPECKVZCAVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-15-1-6-19-14(11-15)13-29-21(28)25(19)17-7-9-24(10-8-17)12-20(27)23-16-2-4-18(26)5-3-16/h1-6,11,17,26H,7-10,12-13H2,(H,23,27).
What are the key properties of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide?
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 415.88 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 11408358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).